(2R,6R)-4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 482132
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1cn(nc1)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)Cc1cnn(c1)C(C)C)cccc3
• InChI: InChI=1S/C19H23N3O3/c1-13(2)22-9-14(7-20-22)8-21-10-16-15-5-3-4-6-17(15)25-12-19(16,11-21)18(23)24/h3-7,9,13,16H,8,10-12H2,1-2H3,(H,23,24)/t16-,19-/m1/s1
• InChIKey: YIVCONZIWVWEIR-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-[(1-isopropylpyrazol-4-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8515723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.69584215
• LogD (pH = 7.4): -0.7041195
• Log P: -0.69554025
• 摩尔折射率: 105.3426 cm^3
• 极化性: 36.325428 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -5.62
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4